# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ups443kgnt52-1
_database_code_depnum_ccdc_archive 'CCDC 1489735'
_audit_update_record             
;
2016-07-04 deposited with the CCDC.
2016-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H20 Fe N8 3(H2 O)'
_chemical_formula_sum            'C26 H26 Fe N8 O3'
_chemical_formula_weight         554.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n 21 a'
_symmetry_space_group_name_Hall  'P -2ac -2n'


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, y, -z+1/2'

_cell_length_a                   16.979(5)
_cell_length_b                   15.130(5)
_cell_length_c                   10.163(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     2610.8(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    111
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      27.13

_exptl_crystal_description       squar
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1152
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31287
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         28.33
_reflns_number_total             6528
_reflns_number_gt                4723
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Kappa Apex'
_computing_cell_refinement       'Bruker Kappa Apex'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0801P)²+1.7220P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.34(4)
_refine_ls_number_reflns         6180
_refine_ls_number_parameters     375
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.1160
_refine_ls_wR_factor_gt          0.0964
_refine_ls_goodness_of_fit_ref   0.813
_refine_ls_restrained_S_all      0.813
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.546733(16) 0.18206(10) 0.71255(3) 0.02505(10) Uani 1 1 d . . .
O1 O 0.79742(14) 0.1783(8) 0.0641(2) 0.0716(10) Uani 1 1 d . . .
O2 O 0.63835(16) 0.1777(9) 0.1476(3) 0.0966(16) Uani 1 1 d . . .
O3 O 0.43198(15) 0.1816(10) 0.2721(3) 0.0742(8) Uani 1 1 d . . .
N1 N 0.4884(4) 0.0700(3) 0.6730(6) 0.0292(12) Uani 1 1 d . . .
N2 N 0.6042(4) 0.0132(4) 0.7625(7) 0.0378(14) Uani 1 1 d . . .
N3 N 0.6209(4) 0.1019(4) 0.7718(5) 0.0320(13) Uani 1 1 d . . .
N4 N 0.6215(4) 0.2619(3) 0.7720(5) 0.0270(12) Uani 1 1 d . . .
N5 N 0.6031(4) 0.3502(4) 0.7639(7) 0.0381(15) Uani 1 1 d . . .
N6 N 0.4897(4) 0.2937(3) 0.6703(5) 0.0279(12) Uani 1 1 d . . .
C21 C 0.49882(13) 0.1832(6) 0.8879(2) 0.0352(5) Uani 1 1 d . . .
C22 C 0.58163(12) 0.1817(5) 0.5305(2) 0.0294(5) Uani 1 1 d . . .
C1 C 0.4183(4) 0.0564(4) 0.6116(7) 0.0365(16) Uani 1 1 d . . .
H1 H 0.3913 0.1054 0.5799 0.044 Uiso 1 1 calc R . .
C2 C 0.3857(5) -0.0237(4) 0.5940(8) 0.0358(16) Uani 1 1 d . . .
H2 H 0.3369 -0.0289 0.5533 0.043 Uiso 1 1 calc R . .
C3 C 0.4263(4) -0.1007(4) 0.6379(8) 0.0396(17) Uani 1 1 d . . .
H3 H 0.4049 -0.1570 0.6288 0.048 Uiso 1 1 calc R . .
C4 C 0.4980(5) -0.0873(4) 0.6938(8) 0.0380(17) Uani 1 1 d . . .
H4 H 0.5275 -0.1356 0.7216 0.046 Uiso 1 1 calc R . .
C5 C 0.5293(4) 0.0010(4) 0.7106(6) 0.0283(14) Uani 1 1 d . . .
C6 C 0.4193(4) 0.3053(4) 0.6138(7) 0.0312(15) Uani 1 1 d . . .
H6 H 0.3909 0.2559 0.5873 0.037 Uiso 1 1 calc R . .
C7 C 0.3870(5) 0.3892(5) 0.5933(8) 0.0410(17) Uani 1 1 d . . .
H7 H 0.3386 0.3963 0.5518 0.049 Uiso 1 1 calc R . .
C8 C 0.4283(5) 0.4587(5) 0.6355(8) 0.0456(19) Uani 1 1 d . . .
H8 H 0.4075 0.5149 0.6227 0.055 Uiso 1 1 calc R . .
C9 C 0.5008(5) 0.4514(5) 0.6975(8) 0.0409(17) Uani 1 1 d . . .
H9 H 0.5282 0.5005 0.7282 0.049 Uiso 1 1 calc R . .
C10 C 0.5282(4) 0.3704(5) 0.7100(6) 0.0321(15) Uani 1 1 d . . .
C11 C 0.6859(4) 0.2286(4) 0.8262(7) 0.0366(16) Uani 1 1 d . . .
C12 C 0.6847(4) 0.1340(4) 0.8225(7) 0.0325(15) Uani 1 1 d . . .
C13 C 0.7287(5) -0.1777(5) 0.8550(10) 0.056(2) Uani 1 1 d . . .
H13 H 0.7620 -0.2188 0.8156 0.068 Uiso 1 1 calc R . .
C14 C 0.6916(5) -0.1106(5) 0.7835(8) 0.0431(18) Uani 1 1 d . . .
H14 H 0.7006 -0.1064 0.6935 0.052 Uiso 1 1 calc R . .
C15 C 0.6436(4) -0.0527(4) 0.8406(7) 0.0320(15) Uani 1 1 d . . .
C16 C 0.6300(5) -0.0548(6) 0.9774(7) 0.056(2) Uani 1 1 d . . .
H16 H 0.5992 -0.0128 1.0200 0.067 Uiso 1 1 calc R . .
C17 C 0.6667(7) -0.1257(7) 1.0457(9) 0.076(3) Uani 1 1 d . . .
H17 H 0.6562 -0.1326 1.1349 0.091 Uiso 1 1 calc R . .
C18 C 0.6287(6) 0.4196(6) 0.9727(9) 0.061(3) Uani 1 1 d . . .
H18 H 0.5926 0.3806 1.0096 0.074 Uiso 1 1 calc R . .
C19 C 0.6434(4) 0.4146(4) 0.8442(7) 0.0330(15) Uani 1 1 d . . .
C20 C 0.6936(5) 0.4759(5) 0.7836(8) 0.0409(18) Uani 1 1 d . . .
H20 H 0.7040 0.4736 0.6938 0.049 Uiso 1 1 calc R . .
N7 N 0.47900(16) 0.1840(9) 0.9957(2) 0.0609(8) Uani 1 1 d . . .
N8 N 0.59841(14) 0.1817(6) 0.4211(2) 0.0436(5) Uani 1 1 d . . .
C23 C 0.7271(5) 0.5400(4) 0.8632(10) 0.054(2) Uani 1 1 d . . .
H23 H 0.7601 0.5813 0.8239 0.065 Uiso 1 1 calc R . .
C24 C 0.7152(7) 0.5462(6) 0.9896(10) 0.064(3) Uani 1 1 d . . .
H24 H 0.7379 0.5912 1.0392 0.077 Uiso 1 1 calc R . .
C25 C 0.6643(7) 0.4788(6) 1.0504(8) 0.072(3) Uani 1 1 d . . .
H25 H 0.6570 0.4774 1.1410 0.086 Uiso 1 1 calc R . .
C26 C 0.7121(7) -0.1788(6) 0.9917(10) 0.066(3) Uani 1 1 d . . .
H26 H 0.7365 -0.2214 1.0436 0.079 Uiso 1 1 calc R . .
H89 H 0.733(2) 0.266(2) 0.851(3) 0.013(8) Uiso 1 1 d . . .
H90 H 0.712(2) 0.109(3) 0.871(4) 0.017(9) Uiso 1 1 d . . .
H91 H 0.441(2) 0.189(7) 0.191(4) 0.065(13) Uiso 1 1 d . . .
H92 H 0.465(2) 0.179(11) 0.307(4) 0.063(14) Uiso 1 1 d . . .
H93 H 0.604(2) 0.197(3) 0.107(3) 0.037(11) Uiso 1 1 d . . .
H94 H 0.627(3) 0.197(5) 0.214(5) 0.086(19) Uiso 1 1 d . . .
H95 H 0.7577(19) 0.160(2) 0.096(3) 0.028(9) Uiso 1 1 d . . .
H96 H 0.830(2) 0.166(4) 0.125(3) 0.052(12) Uiso 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N3 1.848(6) . ?
Fe1 N4 1.853(6) . ?
Fe1 C22 1.943(2) . ?
Fe1 C21 1.959(3) . ?
Fe1 N6 1.993(5) . ?
Fe1 N1 2.005(6) . ?
O1 H95 0.80(3) . ?
O1 H96 0.85(4) . ?
O2 H93 0.78(4) . ?
O2 H94 0.77(6) . ?
O3 H91 0.85(4) . ?
O3 H92 0.67(4) . ?
N1 C5 1.310(9) . ?
N1 C1 1.359(9) . ?
N2 N3 1.375(8) . ?
N2 C5 1.391(9) . ?
N2 C15 1.439(9) . ?
N3 C12 1.294(9) . ?
N4 C11 1.324(9) . ?
N4 N5 1.375(8) . ?
N5 C10 1.418(9) . ?
N5 C19 1.445(9) . ?
N6 C6 1.337(9) . ?
N6 C10 1.393(9) . ?
C21 N7 1.147(3) . ?
C22 N8 1.147(3) . ?
C1 C2 1.344(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.425(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.358(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.448(9) . ?
C4 H4 0.9300 . ?
C6 C7 1.398(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.336(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.386(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.317(10) . ?
C9 H9 0.9300 . ?
C11 C12 1.432(4) . ?
C11 H89 1.01(3) . ?
C12 H90 0.77(4) . ?
C13 C14 1.399(12) . ?
C13 C26 1.418(14) . ?
C13 H13 0.9300 . ?
C14 C15 1.330(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.410(10) . ?
C16 C17 1.422(13) . ?
C16 H16 0.9300 . ?
C17 C26 1.242(15) . ?
C17 H17 0.9300 . ?
C18 C19 1.331(11) . ?
C18 C25 1.338(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.401(10) . ?
C20 C23 1.384(11) . ?
C20 H20 0.9300 . ?
C23 C24 1.304(13) . ?
C23 H23 0.9300 . ?
C24 C25 1.473(14) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Fe1 N4 81.64(9) . . ?
N3 Fe1 C22 95.8(2) . . ?
N4 Fe1 C22 95.9(2) . . ?
N3 Fe1 C21 89.5(3) . . ?
N4 Fe1 C21 89.0(3) . . ?
C22 Fe1 C21 173.21(10) . . ?
N3 Fe1 N6 163.1(2) . . ?
N4 Fe1 N6 81.4(2) . . ?
C22 Fe1 N6 86.8(3) . . ?
C21 Fe1 N6 89.3(3) . . ?
N3 Fe1 N1 81.2(2) . . ?
N4 Fe1 N1 162.8(2) . . ?
C22 Fe1 N1 87.6(3) . . ?
C21 Fe1 N1 89.1(3) . . ?
N6 Fe1 N1 115.67(8) . . ?
H95 O1 H96 100(3) . . ?
H93 O2 H94 97(5) . . ?
H91 O3 H92 112(4) . . ?
C5 N1 C1 118.5(6) . . ?
C5 N1 Fe1 110.7(5) . . ?
C1 N1 Fe1 130.7(4) . . ?
N3 N2 C5 110.1(6) . . ?
N3 N2 C15 122.9(6) . . ?
C5 N2 C15 122.8(6) . . ?
C12 N3 N2 124.4(6) . . ?
C12 N3 Fe1 117.0(5) . . ?
N2 N3 Fe1 118.6(5) . . ?
C11 N4 N5 125.6(6) . . ?
C11 N4 Fe1 117.0(4) . . ?
N5 N4 Fe1 117.3(4) . . ?
N4 N5 C10 115.9(5) . . ?
N4 N5 C19 121.0(6) . . ?
C10 N5 C19 119.8(6) . . ?
C6 N6 C10 115.7(5) . . ?
C6 N6 Fe1 129.7(4) . . ?
C10 N6 Fe1 114.6(5) . . ?
N7 C21 Fe1 172.5(2) . . ?
N8 C22 Fe1 176.6(2) . . ?
C2 C1 N1 123.9(6) . . ?
C2 C1 H1 118.0 . . ?
N1 C1 H1 118.0 . . ?
C1 C2 C3 119.7(7) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 116.2(6) . . ?
C4 C3 H3 121.9 . . ?
C2 C3 H3 121.9 . . ?
C3 C4 C5 121.0(6) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
N1 C5 N2 119.3(6) . . ?
N1 C5 C4 120.4(7) . . ?
N2 C5 C4 120.2(7) . . ?
N6 C6 C7 122.4(6) . . ?
N6 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
C8 C7 C6 117.4(7) . . ?
C8 C7 H7 121.3 . . ?
C6 C7 H7 121.3 . . ?
C7 C8 C9 123.4(7) . . ?
C7 C8 H8 118.3 . . ?
C9 C8 H8 118.3 . . ?
C10 C9 C8 115.6(7) . . ?
C10 C9 H9 122.2 . . ?
C8 C9 H9 122.2 . . ?
C9 C10 N6 125.6(7) . . ?
C9 C10 N5 123.7(7) . . ?
N6 C10 N5 110.7(6) . . ?
N4 C11 C12 111.0(7) . . ?
N4 C11 H89 123(2) . . ?
C12 C11 H89 125(2) . . ?
N3 C12 C11 113.4(7) . . ?
N3 C12 H90 126(3) . . ?
C11 C12 H90 117(3) . . ?
C14 C13 C26 115.3(8) . . ?
C14 C13 H13 122.4 . . ?
C26 C13 H13 122.4 . . ?
C15 C14 C13 121.9(8) . . ?
C15 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C14 C15 C16 121.0(7) . . ?
C14 C15 N2 120.1(7) . . ?
C16 C15 N2 118.9(7) . . ?
C15 C16 C17 115.3(8) . . ?
C15 C16 H16 122.4 . . ?
C17 C16 H16 122.4 . . ?
C26 C17 C16 123.0(9) . . ?
C26 C17 H17 118.5 . . ?
C16 C17 H17 118.5 . . ?
C19 C18 C25 122.1(8) . . ?
C19 C18 H18 119.0 . . ?
C25 C18 H18 119.0 . . ?
C18 C19 C20 120.5(7) . . ?
C18 C19 N5 120.2(7) . . ?
C20 C19 N5 119.1(7) . . ?
C23 C20 C19 117.1(7) . . ?
C23 C20 H20 121.4 . . ?
C19 C20 H20 121.4 . . ?
C24 C23 C20 124.3(8) . . ?
C24 C23 H23 117.9 . . ?
C20 C23 H23 117.9 . . ?
C23 C24 C25 117.0(8) . . ?
C23 C24 H24 121.5 . . ?
C25 C24 H24 121.5 . . ?
C18 C25 C24 118.8(8) . . ?
C18 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C17 C26 C13 123.3(9) . . ?
C17 C26 H26 118.3 . . ?
C13 C26 H26 118.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Fe1 N1 C5 1.7(5) . . . . ?
N4 Fe1 N1 C5 -4.3(11) . . . . ?
C22 Fe1 N1 C5 97.9(5) . . . . ?
C21 Fe1 N1 C5 -88.0(5) . . . . ?
N6 Fe1 N1 C5 -176.7(5) . . . . ?
N3 Fe1 N1 C1 -175.4(7) . . . . ?
N4 Fe1 N1 C1 178.7(7) . . . . ?
C22 Fe1 N1 C1 -79.1(7) . . . . ?
C21 Fe1 N1 C1 94.9(7) . . . . ?
N6 Fe1 N1 C1 6.2(6) . . . . ?
C5 N2 N3 C12 176.5(7) . . . . ?
C15 N2 N3 C12 18.8(11) . . . . ?
C5 N2 N3 Fe1 -1.8(8) . . . . ?
C15 N2 N3 Fe1 -159.5(6) . . . . ?
N4 Fe1 N3 C12 0.0(4) . . . . ?
C22 Fe1 N3 C12 95.1(5) . . . . ?
C21 Fe1 N3 C12 -89.1(6) . . . . ?
N6 Fe1 N3 C12 -3.1(12) . . . . ?
N1 Fe1 N3 C12 -178.3(6) . . . . ?
N4 Fe1 N3 N2 178.4(6) . . . . ?
C22 Fe1 N3 N2 -86.5(5) . . . . ?
C21 Fe1 N3 N2 89.3(5) . . . . ?
N6 Fe1 N3 N2 175.3(7) . . . . ?
N1 Fe1 N3 N2 0.1(5) . . . . ?
N3 Fe1 N4 C11 -1.3(4) . . . . ?
C22 Fe1 N4 C11 -96.3(5) . . . . ?
C21 Fe1 N4 C11 88.4(5) . . . . ?
N6 Fe1 N4 C11 177.8(5) . . . . ?
N1 Fe1 N4 C11 4.7(11) . . . . ?
N3 Fe1 N4 N5 -177.1(6) . . . . ?
C22 Fe1 N4 N5 87.9(5) . . . . ?
C21 Fe1 N4 N5 -87.4(5) . . . . ?
N6 Fe1 N4 N5 2.0(5) . . . . ?
N1 Fe1 N4 N5 -171.2(7) . . . . ?
C11 N4 N5 C10 -175.6(7) . . . . ?
Fe1 N4 N5 C10 -0.1(8) . . . . ?
C11 N4 N5 C19 -16.1(11) . . . . ?
Fe1 N4 N5 C19 159.3(6) . . . . ?
N3 Fe1 N6 C6 -177.9(7) . . . . ?
N4 Fe1 N6 C6 179.0(7) . . . . ?
C22 Fe1 N6 C6 82.5(6) . . . . ?
C21 Fe1 N6 C6 -91.9(6) . . . . ?
N1 Fe1 N6 C6 -3.3(6) . . . . ?
N3 Fe1 N6 C10 -0.5(11) . . . . ?
N4 Fe1 N6 C10 -3.5(5) . . . . ?
C22 Fe1 N6 C10 -100.0(5) . . . . ?
C21 Fe1 N6 C10 85.5(5) . . . . ?
N1 Fe1 N6 C10 174.2(5) . . . . ?
N3 Fe1 C21 N7 42(8) . . . . ?
N4 Fe1 C21 N7 -40(8) . . . . ?
C22 Fe1 C21 N7 -176(7) . . . . ?
N6 Fe1 C21 N7 -121(8) . . . . ?
N1 Fe1 C21 N7 123(8) . . . . ?
N3 Fe1 C22 N8 141(13) . . . . ?
N4 Fe1 C22 N8 -137(13) . . . . ?
C21 Fe1 C22 N8 -1(15) . . . . ?
N6 Fe1 C22 N8 -56(13) . . . . ?
N1 Fe1 C22 N8 60(13) . . . . ?
C5 N1 C1 C2 4.3(12) . . . . ?
Fe1 N1 C1 C2 -178.8(6) . . . . ?
N1 C1 C2 C3 -1.8(13) . . . . ?
C1 C2 C3 C4 -1.3(12) . . . . ?
C2 C3 C4 C5 1.9(12) . . . . ?
C1 N1 C5 N2 174.1(7) . . . . ?
Fe1 N1 C5 N2 -3.3(8) . . . . ?
C1 N1 C5 C4 -3.6(10) . . . . ?
Fe1 N1 C5 C4 178.9(5) . . . . ?
N3 N2 C5 N1 3.4(9) . . . . ?
C15 N2 C5 N1 161.1(7) . . . . ?
N3 N2 C5 C4 -178.8(6) . . . . ?
C15 N2 C5 C4 -21.1(11) . . . . ?
C3 C4 C5 N1 0.6(11) . . . . ?
C3 C4 C5 N2 -177.1(7) . . . . ?
C10 N6 C6 C7 1.3(11) . . . . ?
Fe1 N6 C6 C7 178.8(5) . . . . ?
N6 C6 C7 C8 -1.7(12) . . . . ?
C6 C7 C8 C9 0.2(12) . . . . ?
C7 C8 C9 C10 1.6(12) . . . . ?
C8 C9 C10 N6 -2.1(11) . . . . ?
C8 C9 C10 N5 176.3(7) . . . . ?
C6 N6 C10 C9 0.7(11) . . . . ?
Fe1 N6 C10 C9 -177.2(6) . . . . ?
C6 N6 C10 N5 -177.9(6) . . . . ?
Fe1 N6 C10 N5 4.3(7) . . . . ?
N4 N5 C10 C9 178.7(7) . . . . ?
C19 N5 C10 C9 19.0(11) . . . . ?
N4 N5 C10 N6 -2.8(9) . . . . ?
C19 N5 C10 N6 -162.5(7) . . . . ?
N5 N4 C11 C12 177.6(7) . . . . ?
Fe1 N4 C11 C12 2.1(10) . . . . ?
N2 N3 C12 C11 -177.1(7) . . . . ?
Fe1 N3 C12 C11 1.2(10) . . . . ?
N4 C11 C12 N3 -2.1(12) . . . . ?
C26 C13 C14 C15 -0.5(13) . . . . ?
C13 C14 C15 C16 2.0(13) . . . . ?
C13 C14 C15 N2 -177.7(7) . . . . ?
N3 N2 C15 C14 -112.3(8) . . . . ?
C5 N2 C15 C14 92.8(10) . . . . ?
N3 N2 C15 C16 68.0(10) . . . . ?
C5 N2 C15 C16 -86.9(10) . . . . ?
C14 C15 C16 C17 -3.9(13) . . . . ?
N2 C15 C16 C17 175.8(8) . . . . ?
C15 C16 C17 C26 4.9(15) . . . . ?
C25 C18 C19 C20 -4.2(15) . . . . ?
C25 C18 C19 N5 -179.4(9) . . . . ?
N4 N5 C19 C18 -72.6(11) . . . . ?
C10 N5 C19 C18 86.0(10) . . . . ?
N4 N5 C19 C20 112.0(8) . . . . ?
C10 N5 C19 C20 -89.3(9) . . . . ?
C18 C19 C20 C23 0.6(12) . . . . ?
N5 C19 C20 C23 175.9(7) . . . . ?
C19 C20 C23 C24 0.6(14) . . . . ?
C20 C23 C24 C25 1.5(15) . . . . ?
C19 C18 C25 C24 6.2(16) . . . . ?
C23 C24 C25 C18 -4.8(15) . . . . ?
C16 C17 C26 C13 -3.8(17) . . . . ?
C14 C13 C26 C17 1.5(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.053
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ups950kgnt186
_database_code_depnum_ccdc_archive 'CCDC 1489736'
_audit_update_record             
;
2016-07-04 deposited with the CCDC.
2016-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H19 Fe N9 O2, C H2 Cl2'
_chemical_formula_sum            'C27 H21 Cl2 Fe N9 O2'
_chemical_formula_weight         630.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.885(4)
_cell_length_b                   12.712(5)
_cell_length_c                   13.207(5)
_cell_angle_alpha                94.82(2)
_cell_angle_beta                 111.057(19)
_cell_angle_gamma                101.56(2)
_cell_volume                     1495.1(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    111
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      27.13

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             644
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22147
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_av_sigmaI/netI    0.2016
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         28.40
_reflns_number_total             7499
_reflns_number_gt                2340
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Kappa Apex'
_computing_cell_refinement       'Bruker Kappa Apex'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1710P)²+3.3452P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3809
_refine_ls_number_parameters     370
_refine_ls_number_restraints     119
_refine_ls_R_factor_all          0.1668
_refine_ls_R_factor_gt           0.0988
_refine_ls_wR_factor_ref         0.2877
_refine_ls_wR_factor_gt          0.2669
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.005

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.64489(13) 0.76731(10) 0.72415(9) 0.0170(5) Uani 1 1 d U . .
N6 N 0.6750(7) 0.6235(6) 0.6759(5) 0.0169(15) Uani 1 1 d U . .
N3 N 0.8299(8) 0.8935(6) 0.7829(5) 0.0209(16) Uani 1 1 d U . .
C21 C 0.5541(9) 0.5396(7) 0.6549(6) 0.0165(18) Uani 1 1 d U . .
N1 N 0.5603(8) 0.8765(6) 0.7578(6) 0.0241(16) Uani 1 1 d U . .
C10 C 0.7985(10) 0.9865(7) 0.8127(7) 0.0217(19) Uani 1 1 d U . .
N5 N 0.4272(7) 0.5713(6) 0.6619(5) 0.0198(15) Uani 1 1 d U . .
N7 N 0.2010(8) 0.6913(7) 0.6727(6) 0.0301(19) Uani 1 1 d U . .
C2 C 0.4200(10) 0.8486(7) 0.7418(7) 0.0210(19) Uani 1 1 d U . .
H2 H 0.3671 0.8969 0.7559 0.025 Uiso 1 1 calc R . .
O2 O 0.1308(7) 0.6188(6) 0.5934(5) 0.0352(17) Uani 1 1 d U . .
C23 C 0.6767(10) 0.4101(8) 0.6158(7) 0.026(2) Uani 1 1 d U . .
H23 H 0.6778 0.3385 0.5956 0.031 Uiso 1 1 calc R . .
C16 C 0.3631(11) 0.5207(8) 0.8174(7) 0.025(2) Uani 1 1 d U . .
H16 H 0.4453 0.5755 0.8639 0.030 Uiso 1 1 calc R . .
C13 C 1.0823(10) 0.9901(8) 0.8272(7) 0.028(2) Uani 1 1 d U . .
H13 H 1.1777 0.9892 0.8309 0.034 Uiso 1 1 calc R . .
C20 C 0.2138(10) 0.4192(8) 0.6361(8) 0.028(2) Uani 1 1 d U . .
H20 H 0.1941 0.4068 0.5612 0.033 Uiso 1 1 calc R . .
N2 N 0.6517(8) 0.9799(6) 0.7981(6) 0.0273(17) Uani 1 1 d U . .
N8 N 0.7412(9) 0.7038(6) 0.9555(6) 0.032(2) Uani 1 1 d U . .
O3 O 0.1479(8) 0.7357(6) 0.7305(6) 0.048(2) Uani 1 1 d U . .
C15 C 0.3304(9) 0.5008(7) 0.7044(7) 0.0224(19) Uani 1 1 d U . .
C12 C 1.0501(10) 1.0860(8) 0.8591(7) 0.029(2) Uani 1 1 d U . .
H12 H 1.1257 1.1501 0.8850 0.035 Uiso 1 1 calc R . .
C22 C 0.5530(10) 0.4340(7) 0.6264(6) 0.0221(19) Uani 1 1 d U . .
H22 H 0.4689 0.3785 0.6142 0.027 Uiso 1 1 calc R . .
C24 C 0.8019(11) 0.4960(8) 0.6361(7) 0.030(2) Uani 1 1 d U . .
H24 H 0.8879 0.4819 0.6303 0.035 Uiso 1 1 calc R . .
C9 C 0.5076(10) 1.1154(8) 0.7509(7) 0.027(2) Uani 1 1 d U . .
H9 H 0.4915 1.0951 0.6774 0.032 Uiso 1 1 calc R . .
N9 N 0.6256(9) 0.8188(7) 0.4942(6) 0.036(2) Uani 1 1 d U . .
C26 C 0.7093(10) 0.7300(7) 0.8730(7) 0.0209(19) Uani 1 1 d U . .
C19 C 0.1232(11) 0.3536(8) 0.6786(9) 0.038(2) Uani 1 1 d U . .
H19 H 0.0435 0.2967 0.6329 0.045 Uiso 1 1 calc R . .
C8 C 0.4475(11) 1.1929(8) 0.7798(8) 0.033(2) Uani 1 1 d U . .
H8 H 0.3923 1.2274 0.7261 0.040 Uiso 1 1 calc R . .
C17 C 0.2732(12) 0.4589(8) 0.8577(8) 0.032(2) Uani 1 1 d U . .
H17 H 0.2917 0.4731 0.9324 0.039 Uiso 1 1 calc R . .
C3 C 0.3561(10) 0.7361(7) 0.7003(7) 0.0226(19) Uani 1 1 d U . .
C14 C 0.9701(10) 0.8980(8) 0.7906(7) 0.026(2) Uani 1 1 d U . .
H14 H 0.9916 0.8338 0.7693 0.031 Uiso 1 1 calc R . .
N4 N 0.4534(7) 0.6819(6) 0.6865(5) 0.0183(15) Uani 1 1 d U . .
C25 C 0.7964(10) 0.6004(8) 0.6644(7) 0.023(2) Uani 1 1 d U . .
H25 H 0.8789 0.6573 0.6761 0.028 Uiso 1 1 calc R . .
C27 C 0.6252(9) 0.8009(7) 0.5778(7) 0.0224(19) Uani 1 1 d U . .
C4 C 0.5917(10) 1.0671(8) 0.8293(7) 0.024(2) Uani 1 1 d U . .
C11 C 0.9106(10) 1.0883(8) 0.8533(7) 0.029(2) Uani 1 1 d U . .
H11 H 0.8888 1.1524 0.8746 0.034 Uiso 1 1 calc R . .
C18 C 0.1545(12) 0.3752(9) 0.7900(9) 0.038(2) Uani 1 1 d U . .
H18 H 0.0948 0.3328 0.8196 0.046 Uiso 1 1 calc R . .
C5 C 0.6185(15) 1.0966(10) 0.9394(8) 0.053(3) Uani 1 1 d U . .
H5 H 0.6778 1.0641 0.9932 0.063 Uiso 1 1 calc R . .
C7 C 0.4667(12) 1.2230(9) 0.8906(8) 0.039(3) Uani 1 1 d U . .
H7 H 0.4203 1.2737 0.9099 0.047 Uiso 1 1 calc R . .
C6 C 0.5540(16) 1.1759(11) 0.9668(9) 0.063(4) Uani 1 1 d U . .
H6 H 0.5719 1.1974 1.0405 0.076 Uiso 1 1 calc R . .
Cl2 Cl 0.3034(4) 0.8850(3) 0.4597(3) 0.0601(9) Uani 1 1 d U . .
Cl1 Cl 0.0783(4) 0.8916(3) 0.5529(3) 0.0626(10) Uani 1 1 d U . .
C52 C 0.1538(13) 0.9412(10) 0.4577(9) 0.048(3) Uani 1 1 d U . .
H52A H 0.0762 0.9228 0.3842 0.058 Uiso 1 1 calc R . .
H52B H 0.1886 1.0200 0.4761 0.058 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N4 1.849(7) . ?
Fe1 N1 1.858(7) . ?
Fe1 C27 1.964(9) . ?
Fe1 C26 1.968(10) . ?
Fe1 N6 1.999(7) . ?
Fe1 N3 2.028(7) . ?
N6 C25 1.347(11) . ?
N6 C21 1.357(11) . ?
N3 C14 1.341(11) . ?
N3 C10 1.344(11) . ?
C21 C22 1.361(12) . ?
C21 N5 1.423(11) . ?
N1 C2 1.294(11) . ?
N1 N2 1.374(11) . ?
C10 N2 1.378(11) . ?
C10 C11 1.439(13) . ?
N5 N4 1.365(10) . ?
N5 C15 1.470(12) . ?
N7 O2 1.220(10) . ?
N7 O3 1.229(10) . ?
N7 C3 1.421(12) . ?
C2 C3 1.415(13) . ?
C23 C22 1.368(12) . ?
C23 C24 1.402(14) . ?
C16 C17 1.351(14) . ?
C16 C15 1.397(12) . ?
C13 C14 1.354(13) . ?
C13 C12 1.389(13) . ?
C20 C15 1.355(13) . ?
C20 C19 1.398(14) . ?
N2 C4 1.453(11) . ?
N8 C26 1.120(11) . ?
C12 C11 1.359(13) . ?
C24 C25 1.366(13) . ?
C9 C8 1.343(13) . ?
C9 C4 1.355(13) . ?
N9 C27 1.147(11) . ?
C19 C18 1.380(14) . ?
C8 C7 1.414(13) . ?
C17 C18 1.376(15) . ?
C3 N4 1.343(11) . ?
C4 C5 1.385(13) . ?
C5 C6 1.384(15) . ?
C7 C6 1.342(16) . ?
Cl2 C52 1.760(12) . ?
Cl1 C52 1.775(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Fe1 N1 82.5(3) . . ?
N4 Fe1 C27 98.3(3) . . ?
N1 Fe1 C27 95.0(4) . . ?
N4 Fe1 C26 91.6(3) . . ?
N1 Fe1 C26 94.7(3) . . ?
C27 Fe1 C26 167.0(4) . . ?
N4 Fe1 N6 80.7(3) . . ?
N1 Fe1 N6 163.2(3) . . ?
C27 Fe1 N6 87.3(3) . . ?
C26 Fe1 N6 85.9(3) . . ?
N4 Fe1 N3 163.2(3) . . ?
N1 Fe1 N3 81.0(3) . . ?
C27 Fe1 N3 85.8(3) . . ?
C26 Fe1 N3 87.2(3) . . ?
N6 Fe1 N3 115.8(3) . . ?
C25 N6 C21 118.1(7) . . ?
C25 N6 Fe1 129.1(6) . . ?
C21 N6 Fe1 112.8(5) . . ?
C14 N3 C10 117.8(8) . . ?
C14 N3 Fe1 130.6(6) . . ?
C10 N3 Fe1 111.5(6) . . ?
N6 C21 C22 122.7(8) . . ?
N6 C21 N5 114.6(7) . . ?
C22 C21 N5 122.7(8) . . ?
C2 N1 N2 125.4(7) . . ?
C2 N1 Fe1 117.1(6) . . ?
N2 N1 Fe1 117.5(5) . . ?
N3 C10 N2 116.3(8) . . ?
N3 C10 C11 121.9(8) . . ?
N2 C10 C11 121.7(8) . . ?
N4 N5 C21 111.7(7) . . ?
N4 N5 C15 119.7(6) . . ?
C21 N5 C15 119.0(7) . . ?
O2 N7 O3 125.5(8) . . ?
O2 N7 C3 119.8(7) . . ?
O3 N7 C3 114.5(8) . . ?
N1 C2 C3 112.3(8) . . ?
C22 C23 C24 118.6(9) . . ?
C17 C16 C15 118.7(9) . . ?
C14 C13 C12 117.8(9) . . ?
C15 C20 C19 119.7(9) . . ?
N1 N2 C10 113.7(7) . . ?
N1 N2 C4 119.4(7) . . ?
C10 N2 C4 126.7(7) . . ?
C20 C15 C16 121.3(9) . . ?
C20 C15 N5 121.0(8) . . ?
C16 C15 N5 117.7(8) . . ?
C11 C12 C13 121.5(9) . . ?
C21 C22 C23 119.4(9) . . ?
C25 C24 C23 119.4(9) . . ?
C8 C9 C4 119.6(8) . . ?
N8 C26 Fe1 176.6(8) . . ?
C18 C19 C20 118.6(9) . . ?
C9 C8 C7 121.3(9) . . ?
C16 C17 C18 120.9(9) . . ?
N4 C3 C2 113.6(8) . . ?
N4 C3 N7 126.0(8) . . ?
C2 C3 N7 120.4(8) . . ?
N3 C14 C13 124.3(8) . . ?
C3 N4 N5 125.6(7) . . ?
C3 N4 Fe1 114.5(6) . . ?
N5 N4 Fe1 119.3(5) . . ?
N6 C25 C24 121.9(9) . . ?
N9 C27 Fe1 174.1(8) . . ?
C9 C4 C5 121.3(8) . . ?
C9 C4 N2 119.9(7) . . ?
C5 C4 N2 118.7(8) . . ?
C12 C11 C10 116.6(9) . . ?
C17 C18 C19 120.7(10) . . ?
C6 C5 C4 117.8(10) . . ?
C6 C7 C8 117.7(9) . . ?
C7 C6 C5 122.2(9) . . ?
Cl2 C52 Cl1 111.1(6) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        28.40
_diffrn_measured_fraction_theta_full 0.928
_refine_diff_density_max         1.135
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.171
